Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -316.408468 |
Energy at 298.15K | |
HF Energy | -315.374939 |
Nuclear repulsion energy | 210.783945 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3078 | 3078 | 7.65 | |||
2 | A1 | 2341 | 2341 | 0.63 | |||
3 | A1 | 839 | 839 | 7.08 | |||
4 | A1 | 569 | 569 | 0.26 | |||
5 | A1 | 164 | 164 | 23.83 | |||
6 | A2 | 337 | 337 | 0.00 | |||
7 | E | 2341 | 2341 | 5.62 | |||
7 | E | 2341 | 2341 | 5.62 | |||
8 | E | 1291 | 1291 | 5.17 | |||
8 | E | 1291 | 1291 | 5.17 | |||
9 | E | 1042 | 1042 | 17.53 | |||
9 | E | 1042 | 1042 | 17.53 | |||
10 | E | 568 | 568 | 0.01 | |||
10 | E | 568 | 568 | 0.01 | |||
11 | E | 339 | 339 | 0.40 | |||
11 | E | 339 | 339 | 0.40 | |||
12 | E | 130 | 130 | 7.59 | |||
12 | E | 130 | 130 | 7.59 |
A | B | C |
---|---|---|
0.09353 | 0.09353 | 0.04927 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.517 |
H2 | 0.000 | 0.000 | 1.621 |
C3 | 0.000 | 1.416 | 0.060 |
C4 | 1.226 | -0.708 | 0.060 |
C5 | -1.226 | -0.708 | 0.060 |
N6 | 0.000 | 2.535 | -0.276 |
N7 | 2.195 | -1.268 | -0.276 |
N8 | -2.195 | -1.268 | -0.276 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1044 | 1.4880 | 1.4880 | 1.4880 | 2.6561 | 2.6561 | 2.6561 | H2 | 1.1044 | 2.1078 | 2.1078 | 2.1078 | 3.1663 | 3.1663 | 3.1663 | C3 | 1.4880 | 2.1078 | 2.4529 | 2.4529 | 1.1682 | 3.4836 | 3.4836 | C4 | 1.4880 | 2.1078 | 2.4529 | 2.4529 | 3.4836 | 1.1682 | 3.4836 | C5 | 1.4880 | 2.1078 | 2.4529 | 2.4529 | 3.4836 | 3.4836 | 1.1682 | N6 | 2.6561 | 3.1663 | 1.1682 | 3.4836 | 3.4836 | 4.3909 | 4.3909 | N7 | 2.6561 | 3.1663 | 3.4836 | 1.1682 | 3.4836 | 4.3909 | 4.3909 | N8 | 2.6561 | 3.1663 | 3.4836 | 3.4836 | 1.1682 | 4.3909 | 4.3909 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | N6 | 178.831 | C1 | C4 | N7 | 178.831 | |
C1 | C5 | N8 | 178.831 | H2 | C1 | C3 | 107.877 | |
H2 | C1 | C4 | 107.877 | H2 | C1 | C5 | 107.877 | |
C3 | C1 | C4 | 111.018 | C3 | C1 | C5 | 111.018 | |
C4 | C1 | C5 | 111.018 |